Bonding and Elastic Properties in Ti₂AC (A = Ga or Tl)

Abstract

ABSTRACT. The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Hückel tight-binding band structure calculations. The bulk modulus of Ti2AC decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti−A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti−Ga bonds in Ti2GaC are stronger than Ti−Tl bonds in Ti2TlC.

Theoretical study of the effects of vacancy and oxygen impurity on Ti 2 GaC)

“…[11,12] The structural, elastic, electronic, and thermodynamic properties of Ti 2 GaC have been investigated. [1,[13][14][15][16][17][18][19][20][21] As is well known, in the fusion reactor, the nuclear materials encounter a strong flux of 14-MeV neutrons and highenergy particle irradiation. They subsequently experience a variety of transmutations and radiation damage which is induced by the interaction with the neutrons.…”